2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid

C29H24Cl2N4O4 — CID 66911988

IUPAC2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid
SMILESO=C(NC(CC=Cc1ccc(N(Cc2ccc(O)cc2)c2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H24Cl2N4O4/c30-23-5-2-6-24(31)26(23)27(37)34-25(28(38)39)7-1-4-19-8-12-21(13-9-19)35(29-32-16-3-17-33-29)18-20-10-14-22(36)15-11-20/h1-6,8-17,25,36H,7,18H2,(H,34,37)(H,38,39)
InChIKeyYLOHPFFXXIKZMD-UHFFFAOYSA-N
MW563.44 g/mol
LogP6.11
Rot. Bonds10

About 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid

2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid (PubChem CID 66911988) has the molecular formula C29H24Cl2N4O4 and a molecular weight of 563.44 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid
PubChem CID66911988
Molecular FormulaC29H24Cl2N4O4
Molecular Weight563.44 g/mol
Exact Mass562.12
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid
SMILESO=C(NC(CC=Cc1ccc(N(Cc2ccc(O)cc2)c2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H24Cl2N4O4/c30-23-5-2-6-24(31)26(23)27(37)34-25(28(38)39)7-1-4-19-8-12-21(13-9-19)35(29-32-16-3-17-33-29)18-20-10-14-22(36)15-11-20/h1-6,8-17,25,36H,7,18H2,(H,34,37)(H,38,39)
InChIKeyYLOHPFFXXIKZMD-UHFFFAOYSA-N
XLogP6.11
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid (CID 66911988) is 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid is O=C(NC(CC=Cc1ccc(N(Cc2ccc(O)cc2)c2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid?
The InChIKey is YLOHPFFXXIKZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O4/c30-23-5-2-6-24(31)26(23)27(37)34-25(28(38)39)7-1-4-19-8-12-21(13-9-19)35(29-32-16-3-17-33-29)18-20-10-14-22(36)15-11-20/h1-6,8-17,25,36H,7,18H2,(H,34,37)(H,38,39).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid?
2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid has a molecular weight of 563.44 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[(4-hydroxyphenyl)methyl-pyrimidin-2-ylamino]phenyl]pent-4-enoic acid is sourced from PubChem (CID 66911988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).